3-(4-fluorophenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine

• ChemBase编号: 472421
• 分子式: C17H18FNO2S
• 平均质量: 319.3937232
• 单一同位素质量: 319.10422804
• SMILES: N1(C(=O)c2oc(cc2)CSC)CC(c2ccc(cc2)F)CC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C17H18FNO2S/c1-22-11-15-6-7-16(21-15)17(20)19-9-8-13(10-19)12-2-4-14(18)5-3-12/h2-7,13H,8-11H2,1H3
• InChIKey: DQCZQLLCSGUQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine
• IUPAC传统名: 3-(4-fluorophenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine
• 别名: 3-(4-fluorophenyl)-1-{5-[(methylthio)methyl]-2-furoyl}pyrrolidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.0138836
• LogD (pH = 7.4): 3.0138836
• Log P: 3.0138836
• 摩尔折射率: 87.1717 cm^3
• 极化性: 32.68275 Å^3
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.96
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 4